2-(4-(Trifluoromethoxy)phenyl)pyrrolidine hydrochloride

Introduction

CAS No. :	1185121-45-2	MDL No. :	MFCD08456904
Formula :	C11H13ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQVGKBSZXQYCTD-UHFFFAOYSA-N
M.W :	267.68	Pubchem ID :	44890762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.08
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0267 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0259 mg/ml ; 0.0000969 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0292 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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